N-(4-Ethoxyphenyl)-2-methylimidazo[1,2-a]pyridine-3-carboxamide

ID: ALA3310318

PubChem CID: 24100528

Max Phase: Preclinical

Molecular Formula: C17H17N3O2

Molecular Weight: 295.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1ccc(NC(=O)c2c(C)nc3ccccn23)cc1

Standard InChI:  InChI=1S/C17H17N3O2/c1-3-22-14-9-7-13(8-10-14)19-17(21)16-12(2)18-15-6-4-5-11-20(15)16/h4-11H,3H2,1-2H3,(H,19,21)

Standard InChI Key:  UHLULZJWBNDCPM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.2576   -4.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5431   -4.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5431   -5.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2576   -5.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9721   -5.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9721   -4.6768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4291   -3.4574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2496   -3.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5852   -4.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3921   -4.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6471   -5.0810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9755   -3.7130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6621   -2.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7724   -3.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3558   -3.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1526   -3.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3662   -4.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7828   -4.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9859   -4.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1631   -4.5671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7464   -3.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5433   -4.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  7  8  1  0
  8  9  2  0
  6  9  1  0
  1  7  2  0
 10 11  2  0
 10 12  1  0
  9 10  1  0
  8 13  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 14 19  2  0
 21 22  1  0
 20 21  1  0
 17 20  1  0
 12 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3310318

   N-(4-ethoxyphenyl)-2-methylimidazo[1,2-a]pyridine-3-carboxamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 295.34

Molecular Weight (Monoisotopic): 295.1321

AlogP: 3.29

#Rotatable Bonds: 4

Polar Surface Area: 55.63

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.24

CX LogP: 2.10

CX LogD: 2.10

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.80

Np Likeness Score: -2.34

References

1. Samala G, Nallangi R, Devi PB, Saxena S, Yadav R, Sridevi JP, Yogeeswari P, Sriram D..  (2014)  Identification and development of 2-methylimidazo[1,2-a]pyridine-3-carboxamides as Mycobacterium tuberculosis pantothenate synthetase inhibitors.,  22  (15): [PMID:24953948] [10.1016/j.bmc.2014.05.038]

Source

Source(1):

• Scientific Literature